227829
 OpenBabel05082101313D

 42 43  0  0  1  0  0  0  0  0999 V2000
   -3.2435    0.5695    1.1628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247   -0.1429   -0.2303 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9730    0.6605    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6151   -0.4735   -0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4651    0.8534    0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750    1.8662   -0.0369 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0941   -1.8938   -0.2339 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3978   -1.5393    0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291   -2.0899    0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0287   -0.1752   -0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0339    1.3381   -0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589    0.3985   -0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3300    2.3482    1.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130   -2.8983    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8190   -0.5843   -0.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9248    1.7628   -0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1287   -0.2501   -1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571    0.8122    1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7036    1.8798    0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848    2.6892   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -2.1478   -1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8302   -2.2546   -0.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213   -1.5895    1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2730   -1.6493    1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1643   -3.1611    1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7344   -0.4734    0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2968   -0.6757   -1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    1.7813   -0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8481    1.5710   -1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4774    2.6915    1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357    1.5560    1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276    3.1866    1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0008   -2.8842   -0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6712   -2.6857    1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8218   -3.9216    0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8278   -0.1562   -0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5096   -0.8260   -1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9371   -1.5149   -0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5521    2.5752   -0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9695    2.0351   -1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4016    1.7728   -1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6051   -0.2650    1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 42  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  6  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  6  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 21  1  6  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
227829

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
8
4
7
1
6
5
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.14
12 0.28
3 -0.28
4 -0.28
42 0.4
5 0.14
6 0.14
7 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 12 15 16 hydrophobe
5 3 4 6 10 11 rings
7 2 3 4 5 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000379F500000004

>  <PUBCHEM_MMFF94_ENERGY>
42.7597

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.392

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18411135861653309430
10608611 8 18407759244232969557
10967382 1 18409171017025695422
10980938 120 18410293588269729534
12654215 9 18117834404535019390
12730499 353 18408608084874713387
12932764 1 18342177752350282549
13134695 92 18055052286547250076
13140716 1 18339365287405310626
13294875 104 18341038692890245122
13380535 21 18335436680661728283
13380535 76 18335418019039331162
13464514 151 18338244764802790588
13897977 150 18409452517782889199
14250199 8 18337669716063847951
15490181 7 18197216064869965262
15775835 57 18411426094184316253
15852999 172 18116699893213635811
16945 1 18412827966856067034
18186145 218 18343024410368100141
19049666 15 18261398788993810969
20510252 161 17836933673462658568
20511035 2 18264774431699531534
20645477 70 18338228259613003831
20671657 1 18413666907224037090
21029758 11 18123466073407927650
21041028 32 17908158589506625121
21501502 16 18410855439065087391
21524375 3 18338515351948033806
21639500 275 18411973650785012095
21947302 44 18334853917886987934
22112679 90 17698737899782769674
22854114 111 18411983567817181545
2334 1 18050572034246055874
23402539 116 17621020393289080478
23419403 2 17616491157645160328
23493267 7 17240490207921088176
23526113 38 18129959965285664028
23559900 14 18270980041710928812
238 59 18047437150607207349
25 1 18409739451705107740
2748010 2 18122355837025014094
2871803 45 18339633555684815639
3071541 158 18044938969899666766
3071541 250 18123481479234065902
458136 41 18264229013301212136
5262128 65 17559978583122316852
53812653 166 18411142463107597136
549884 4 18202003243633306181
57483677 104 18411696599466471154
63268167 104 18339084770032259323
7364860 26 18341325609221475266
74978 22 18198617744763741845
7832392 63 17981040813144458161
81228 2 17402051596219007122
84936 182 18343015575594115784

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.7
2.82
1.04
3.51
1.03
0.13
-1.68
-1.14
-1.93
0.47
-0.01
-0.32
0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
661.876

>  <PUBCHEM_SHAPE_VOLUME>
189

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
